ASINEX-ZINC04218305

MMsINC code: MMs00319091

• Type: Neutral
• Formula: C₅H₈O₄S
• SMILES: S1(=O)(=O)CC(CC1)C(O)=O
• InChI: InChI=1/C5H8O4S/c6-5(7)4-1-2-10(8,9)3-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1

Potential Energy
Epot(MMFF94)=3.35835 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 164.181 g/mol
• logS: 0.19536
• SlogP: -0.4943
• Reactive groups: 0

Topological Properties

• Globularity: 0.177921
• Sterimol/B1: 2.37579
• Sterimol/B2: 3.00338
• Sterimol/B3: 3.06157
• Sterimol/B4: 4.81803
• Sterimol/L: 9.40048

Surface and Volume Properties

• Accessible surface: 308.802
• Positive charged surface: 167.613
• Negative charged surface: 141.189
• Volume: 128.25
• Hydrophobic surface: 140.369
• Hydrophilic surface: 168.433

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1